7-butyl-3-(phenylmethyl)-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[(1H-1,2,4-triazol-5-ylthio)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[(1H-1,2,4-triazol-5-ylthio)methyl]xanthine Formula: C19H21N7O2S MolecularWeight: 411.48074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=NN4

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC=NN4

InChI

InChI=1S/C19H21N7O2S/c1-2-3-9-25-14(11-29-18-20-12-21-24-18)22-16-15(25)17(27)23-19(28)26(16)10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H,20,21,24)(H,23,27,28)